ChemSpider 2D Image | GW-1929 | C30H29N3O4

GW-1929

  • Molecular FormulaC30H29N3O4
  • Average mass495.569 Da
  • Monoisotopic mass495.215820 Da
  • ChemSpider ID3712224

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-((2-benzoylphenyl)amino)-3-(4-(2-(methylpyridin-2-ylamino)ethoxy)phenyl)propionic acid
2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid
GW-1929
N-(2-Benzoylphenyl)-O-{2-[methyl(2-pyridinyl)amino]ethyl}tyrosin [German] [ACD/IUPAC Name]
N-(2-Benzoylphenyl)-O-{2-[methyl(2-pyridinyl)amino]ethyl}tyrosine [ACD/IUPAC Name]
N-(2-Benzoylphényl)-O-{2-[méthyl(2-pyridinyl)amino]éthyl}tyrosine [French] [ACD/IUPAC Name]
Tyrosine, N-(2-benzoylphenyl)-O-[2-(methyl-2-pyridinylamino)ethyl]- [ACD/Index Name]
(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
(2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]propanoic acid
GW 1929;GW-1929
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15626 [DBID]
GW 1929 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 749.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 406.9±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 40.73
ACD/KOC (pH 5.5): 105.86
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 6.58
ACD/KOC (pH 7.4): 17.10
Polar Surface Area: 92 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 391.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-015  (Modified Grain method)
    Subcooled liquid VP: 2.32E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.007401
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.547 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -18.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3122
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4115
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6220
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.09E-010 Pa (2.32E-012 mm Hg)
  Log Koa (Koawin est  ): 25.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+003 
       Octanol/air (Koa) model:  4.49E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6596 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.552E+005
      Log Koc:  5.407 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.557E+017  hours   (1.899E+016 days)
    Half-Life from Model Lake : 4.972E+018  hours   (2.071E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24e-009       1.69         1000       
   Water     0.902           4.32e+003    1000       
   Soil      56.8            8.64e+003    1000       
   Sediment  42.3            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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